BiF3 ($D0_{3}$) Structure: AB3_cF16_225_a_bc

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Prototype : BiF3
AFLOW prototype label : AB3_cF16_225_a_bc
Strukturbericht designation : $D0_{3}$
Pearson symbol : cF16
Space group number : 225
Space group symbol : $\mbox{Fm}\bar{3}\mbox{m}$
AFLOW prototype command : aflow --proto=AB3_cF16_225_a_bc
--params=
$a$


Other compounds with this structure

  • AlFe3, BiFe3

  • (Villars, 1991) corrects the original source, changing the positions of one third of the fluorine atoms so that the space group becomes Fm3m, as is accepted for D03. This structure is crystallographically equivalent to the Heusler (L21) structure.

Face-centered Cubic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(4a\right) & \mbox{Bi} \\ \mathbf{B_2} & =& \frac12 \mathbf{a}_{1} + \frac12 \mathbf{a}_{2} + \frac12\mathbf{a}_{3}& =& \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}}& \left(4b\right) & \mbox{F I} \\ \mathbf{B_3} & =& \frac14 \mathbf{a}_{1} + \frac14 \mathbf{a}_{2} + \frac14\mathbf{a}_{3}& =& \frac14 \, a \, \mathbf{\hat{x}} + \frac14 \, a \, \mathbf{\hat{y}} + \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F II} \\ \mathbf{B_4} & =& \frac34 \mathbf{a}_{1} + \frac34 \mathbf{a}_{2} + \frac34\mathbf{a}_{3}& =& \frac34 \, a \, \mathbf{\hat{x}} + \frac34 \, a \, \mathbf{\hat{y}} + \frac34 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F II} \\ \end{array} \]

References

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 1774.

Geometry files


Prototype Generator

aflow --proto=AB3_cF16_225_a_bc --params=

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